e04545e26d
reworked USER-FEP code to emit less warnings and be USER-OMP compatible
2014-04-21 17:16:46 -04:00
1166a4c75a
Merge branch 'lammps-icms' into merge-user-fep
2014-04-19 07:15:45 -04:00
517a48da9a
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/MAKE/Makefile.bgq
src/MAKE/Makefile.bgq.details
src/MC/fix_gcmc.cpp
2014-04-19 07:04:43 -04:00
89044ec1f8
add files missing from previous import of the project
2014-04-18 14:43:25 -04:00
69c06791a5
import USER-FEP package from https://github.com/agiliopadua/compute_fep
...
copied the code into the suitable directories and made some adjustments
to include it cleanly. need to think about makeing derived classes, soft
core versions in USER-OMP and also soft-core versions of lj/sdk.
2014-04-18 14:35:23 -04:00
c62e2a91c4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11828 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-18 15:16:49 +00:00
0a1f876f4e
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2014-04-15 18:13:25 -04:00
1f0a6ae006
Fixed broken basal example
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11787 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-14 21:24:23 +00:00
532a4e66fb
Fixed broken examples by adding NULL after stess/atom commands
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11786 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-14 21:08:05 +00:00
d45cca6714
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11776 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-11 14:42:32 +00:00
1f5400e153
correct input scripts to work with the current LAMMPS code
2014-04-11 12:59:20 +02:00
f8daecd639
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
examples/USER/openmp/parm.pegc12e8
examples/USER/openmp/parm.pegc12e8-omp
2014-04-09 13:49:45 +02:00
0b8bc83b4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-08 16:57:11 +00:00
a683e4f52d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11736 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-08 16:56:46 +00:00
fb3a956155
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
src/atom.cpp
2014-04-08 12:56:10 +02:00
23a0a72df1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11730 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-07 19:50:55 +00:00
fe1d916552
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11729 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-07 19:50:17 +00:00
4f41258f5d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11728 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-07 19:46:46 +00:00
ea0dc91963
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11727 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-07 19:46:40 +00:00
944ffff4a9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11726 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-07 19:46:18 +00:00
20bb47e06a
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/fix_qmmm.txt
doc/fix_recenter.txt
lib/README
lib/qmmm/README
src/Makefile
src/USER-QMMM/README
2014-04-05 12:58:39 +02:00
dd00335813
update the colvars example
2014-04-05 05:11:10 -04:00
ca7db502de
add lj/sdk example with charges
2014-04-05 05:10:19 -04:00
4dae1d2d3b
update the PEG-C12E8 CG-CMM example for current LAMMPS version
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LAMMPS can now read compressed data files and also specify the
potential parameters in the data file for lj/sdk as i,j-pairs.
We also include the style hints, but since we use two angle style
variants that hint was edited out, so there is no warning.
2014-04-05 02:41:41 -04:00
409be2409a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11704 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 17:20:54 +00:00
f803908919
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2014-03-25 11:10:20 -04:00
2fb6f59c9f
in development : not for release
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-24 21:00:46 +00:00
1a516b2ab2
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2014-02-13 09:01:36 -05:00
8a8636f056
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11551 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 23:09:42 +00:00
3791069665
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11550 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 22:52:36 +00:00
75e0153477
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11549 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 22:51:56 +00:00
6b0f446cfd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11548 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 22:50:21 +00:00
c02bc566ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11547 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 22:49:55 +00:00
9a302200ab
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11546 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-12 22:49:13 +00:00
5be330aa8f
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2014-02-03 13:39:38 -05:00
9be41fa46b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11442 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-02-01 18:04:52 +00:00
c6564663e8
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/Section_errors.txt
src/REPLICA/tad.cpp
src/lammps.h
2014-01-31 06:34:23 -05:00
dd122f6a0b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 22:50:33 +00:00
abdec3cb5d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11410 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 22:49:40 +00:00
d4552ec92e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11406 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 22:05:47 +00:00
80ba6c1f63
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11405 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 22:03:01 +00:00
f250a722a0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11404 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 21:59:30 +00:00
15a48a27b5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11402 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 21:11:09 +00:00
55e016a581
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11396 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-30 20:06:31 +00:00
d181769e88
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
src/MAKE/Makefile.mingw32-cross
src/MAKE/Makefile.mingw32-cross-mpi
src/MAKE/Makefile.mingw64-cross
src/MAKE/Makefile.mingw64-cross-mpi
2014-01-30 07:54:10 -05:00
c42f8c43f5
Added Si vacancy hop example
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11383 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 22:51:52 +00:00
814f2d46be
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11376 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 15:32:31 +00:00
31ae0b5456
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 15:24:10 +00:00
4845f423d9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11373 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 15:22:21 +00:00
8a07871047
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/REPLICA/neb.h
src/USER-REAXC/fix_qeq_reax.cpp
src/read_data.h
2014-01-29 07:08:08 -05:00
